3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide

C19H19ClF3N7O3S — CID 167507595

About 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide

3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide (PubChem CID 167507595) has the molecular formula C19H19ClF3N7O3S and a molecular weight of 517.92 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
• PubChem CID: 167507595
• Molecular Formula: C19H19ClF3N7O3S
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.09
• IUPAC Name: 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
• SMILES: Cc1nc([C@H](C)NC(=O)c2cc(Cl)cc(OC(F)(F)F)c2)n(-c2cc(N=S(C)(C)=O)ncn2)n1
• InChI: InChI=1S/C19H19ClF3N7O3S/c1-10(26-18(31)12-5-13(20)7-14(6-12)33-19(21,22)23)17-27-11(2)28-30(17)16-8-15(24-9-25-16)29-34(3,4)32/h5-10H,1-4H3,(H,26,31)/t10-/m0/s1
• InChIKey: IOAVALPQKINUHF-JTQLQIEISA-N
• XLogP: 3.77
• TPSA: 124.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?

The IUPAC name of 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide (CID 167507595) is 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide.

What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?

The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide is Cc1nc([C@H](C)NC(=O)c2cc(Cl)cc(OC(F)(F)F)c2)n(-c2cc(N=S(C)(C)=O)ncn2)n1.

What is the InChIKey of 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?

The InChIKey is IOAVALPQKINUHF-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19ClF3N7O3S/c1-10(26-18(31)12-5-13(20)7-14(6-12)33-19(21,22)23)17-27-11(2)28-30(17)16-8-15(24-9-25-16)29-34(3,4)32/h5-10H,1-4H3,(H,26,31)/t10-/m0/s1.

What are the key properties of 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?

3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 517.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 167507595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).